2-(chloromethyl)-5-(3-fluoro-5-methoxyphenyl)pyrazine

C12H10ClFN2O — CID 166161830

IUPAC2-(chloromethyl)-5-(3-fluoro-5-methoxyphenyl)pyrazine
SMILESCOc1cc(F)cc(-c2cnc(CCl)cn2)c1
InChIInChI=1S/C12H10ClFN2O/c1-17-11-3-8(2-9(14)4-11)12-7-15-10(5-13)6-16-12/h2-4,6-7H,5H2,1H3
InChIKeyWRJQSQCKDNNYNL-UHFFFAOYSA-N
MW252.68 g/mol
LogP3.03
Rot. Bonds3

About 2-(chloromethyl)-5-(3-fluoro-5-methoxyphenyl)pyrazine

2-(chloromethyl)-5-(3-fluoro-5-methoxyphenyl)pyrazine (PubChem CID 166161830) has the molecular formula C12H10ClFN2O and a molecular weight of 252.68 g/mol. Its IUPAC name is 2-(chloromethyl)-5-(3-fluoro-5-methoxyphenyl)pyrazine.

Molecular Properties

Compound Name2-(chloromethyl)-5-(3-fluoro-5-methoxyphenyl)pyrazine
PubChem CID166161830
Molecular FormulaC12H10ClFN2O
Molecular Weight252.68 g/mol
Exact Mass252.05
IUPAC Name2-(chloromethyl)-5-(3-fluoro-5-methoxyphenyl)pyrazine
SMILESCOc1cc(F)cc(-c2cnc(CCl)cn2)c1
InChIInChI=1S/C12H10ClFN2O/c1-17-11-3-8(2-9(14)4-11)12-7-15-10(5-13)6-16-12/h2-4,6-7H,5H2,1H3
InChIKeyWRJQSQCKDNNYNL-UHFFFAOYSA-N
XLogP3.03
TPSA35.01 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.68
LogP ≤ 53.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(chloromethyl)-5-(3-fluoro-5-methoxyphenyl)pyrazine?
The IUPAC name of 2-(chloromethyl)-5-(3-fluoro-5-methoxyphenyl)pyrazine (CID 166161830) is 2-(chloromethyl)-5-(3-fluoro-5-methoxyphenyl)pyrazine.
What is the SMILES notation for 2-(chloromethyl)-5-(3-fluoro-5-methoxyphenyl)pyrazine?
The canonical SMILES for 2-(chloromethyl)-5-(3-fluoro-5-methoxyphenyl)pyrazine is COc1cc(F)cc(-c2cnc(CCl)cn2)c1.
What is the InChIKey of 2-(chloromethyl)-5-(3-fluoro-5-methoxyphenyl)pyrazine?
The InChIKey is WRJQSQCKDNNYNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10ClFN2O/c1-17-11-3-8(2-9(14)4-11)12-7-15-10(5-13)6-16-12/h2-4,6-7H,5H2,1H3.
What are the key properties of 2-(chloromethyl)-5-(3-fluoro-5-methoxyphenyl)pyrazine?
2-(chloromethyl)-5-(3-fluoro-5-methoxyphenyl)pyrazine has a molecular weight of 252.68 g/mol, XLogP of 3.03, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(chloromethyl)-5-(3-fluoro-5-methoxyphenyl)pyrazine is sourced from PubChem (CID 166161830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).